[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate

C17H23BrN4O3 — CID 175392080

IUPAC[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate
SMILESCCCCCCNC(=O)[C@H](Cc1cn2ccc(Br)cc2n1)OC(N)=O
InChIInChI=1S/C17H23BrN4O3/c1-2-3-4-5-7-20-16(23)14(25-17(19)24)10-13-11-22-8-6-12(18)9-15(22)21-13/h6,8-9,11,14H,2-5,7,10H2,1H3,(H2,19,24)(H,20,23)/t14-/m0/s1
InChIKeyUMECHQOWYWBMPL-AWEZNQCLSA-N
MW411.30 g/mol
LogP2.80
Rot. Bonds9

About [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate

[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate (PubChem CID 175392080) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate
PubChem CID175392080
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Name[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate
SMILESCCCCCCNC(=O)[C@H](Cc1cn2ccc(Br)cc2n1)OC(N)=O
InChIInChI=1S/C17H23BrN4O3/c1-2-3-4-5-7-20-16(23)14(25-17(19)24)10-13-11-22-8-6-12(18)9-15(22)21-13/h6,8-9,11,14H,2-5,7,10H2,1H3,(H2,19,24)(H,20,23)/t14-/m0/s1
InChIKeyUMECHQOWYWBMPL-AWEZNQCLSA-N
XLogP2.80
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
CID 175870109
tert-butyl (2S)-2-amino-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)propanoate
CID 167356473
2-(7-bromoimidazo[1,2-a]pyridin-2-yl)acetohydrazide
CID 82529989
2-(7-bromoimidazo[1,2-a]pyridin-2-yl)acetaldehyde
CID 83898362
N-[(7-bromoimidazo[1,2-a]pyridin-2-yl)methyl]cyclopropanamine
CID 117256313
3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-N-pentylbenzamide
CID 134009641
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
4-bromo-N-dodecylpyridine-2-carboxamide
CID 132587561
3-bromo-N-dodecylbenzamide
CID 603918
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]pentanamide
CID 47343482
2-(3-methylbutoxy)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]propanamide
CID 51093819

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate?
The IUPAC name of [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate (CID 175392080) is [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate is CCCCCCNC(=O)[C@H](Cc1cn2ccc(Br)cc2n1)OC(N)=O.
What is the InChIKey of [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate?
The InChIKey is UMECHQOWYWBMPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-2-3-4-5-7-20-16(23)14(25-17(19)24)10-13-11-22-8-6-12(18)9-15(22)21-13/h6,8-9,11,14H,2-5,7,10H2,1H3,(H2,19,24)(H,20,23)/t14-/m0/s1.
What are the key properties of [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate?
[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate has a molecular weight of 411.30 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175392080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).